1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 469169
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: [C@@H]12[C@](CCN(C2)C(=O)COC)(CCN(C(=O)CCc2cscc2)C1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)CCc1cscc1)O
• InChI: InChI=1S/C18H26N2O4S/c1-24-12-17(22)20-8-6-18(23)5-7-19(10-15(18)11-20)16(21)3-2-14-4-9-25-13-14/h4,9,13,15,23H,2-3,5-8,10-12H2,1H3/t15-,18-/m1/s1
• InChIKey: DUBCECFCFZHXQV-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-[3-(3-thienyl)propanoyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.38692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32807946
• LogD (pH = 7.4): -0.32807928
• Log P: -0.32807922
• 摩尔折射率: 95.634 cm^3
• 极化性: 37.1024 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.43
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5